Table 4.

Predicted ADMET properties of the designed 1,2,4-trioxane derivatives CC1–CC15

Compounds code	AS	BBB	CYP P450 2D6	HEPTOX	IA	PPB
CC1	1	1	true	true	0	true
CC2	1	1	true	true	0	true
CC3	1	4	true	true	1	true
CC4	1	1	false	true	1	true
CC5	2	4	true	true	1	true
CC6	1	4	true	true	1	true
CC7	1	4	false	true	2	true
CC8	2	4	true	true	1	true
CC9	1	1	false	true	1	true
CC10	1	4	true	true	1	true
CC11	1	4	true	true	1	true
CC12	1	4	false	true	2	true
CC13	1	4	true	true	1	true
CC14	1	1	false	true	1	true
CC15	1	4	true	true	1	true

AS (aqueous solubility) level: 2 – low, 1 – very low; BBB (blood–brain barrier) penetration: 4 – very low, 1 – high; CYP (cytochrome) P450 2D6 inhibition: true – inhibitor, false – non-inhibitor; HEPTOX (hepatotoxicity): true – toxic; IA (intestinal absorption) level: 0 – good, 1 – moderate, 2 – high; PPB (plasma protein binding): true – highly bound, false – poorly bound